GENERAL INFO

Title: 000022691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -950.888361719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9132 1.4251 -0.0035 5.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8218 -58.9203 -72.1656 6.6258 -0.0012 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -950.888375496 Eh
Zero-point correction 0.107289 Eh
Thermal correction to Energy 0.116942 Eh
Thermal correction to Enthalpy 0.117886 Eh
Thermal correction to Gibbs Free Energy 0.071669 Eh
Sum of electronic and zero-point Energies -950.781086 Eh
Sum of electronic and thermal Energies -950.771433 Eh
Sum of electronic and thermal Enthalpies -950.770489 Eh
Sum of electronic and thermal Free Energies -950.816707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8546 1.6134 0.0010 5.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8544 -58.3867 -72.1656 -5.1819 0.0030 0.0003

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